N,2-diethyl-N-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide

• ChemBase编号: 720584
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S(=O)(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC2(CC1)CN(CC)CC(C2)c1ccccc1)C
• InChI: InChI=1S/C20H33N3O2S/c1-4-21(3)26(24,25)23-13-11-20(12-14-23)15-19(16-22(5-2)17-20)18-9-7-6-8-10-18/h6-10,19H,4-5,11-17H2,1-3H3
• InChIKey: FBSYFLOJXYAAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-N-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• IUPAC传统名: N,2-diethyl-N-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• 别名: N,2-diethyl-N-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2792183
• LogD (pH = 7.4): 0.28353593
• Log P: 1.9522365
• 摩尔折射率: 108.0288 cm^3
• 极化性: 42.936687 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3